5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 544141
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)c1cnc(nc1)SC
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C18H21N3O3S/c1-23-15-5-3-4-6-16(15)24-14-7-9-21(10-8-14)17(22)13-11-19-18(25-2)20-12-13/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: NCKRVWVTNCMFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1492682
• LogD (pH = 7.4): 2.149271
• Log P: 2.149271
• Molar Refractivity: 98.7464 cm^3
• Polarizability: 37.580463 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.34
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5